2998076 -OEChem-05102409013D 48 50 0 1 0 0 0 0 0999 V2000 -0.3869 1.8213 -1.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 2.6016 2.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -2.4094 1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -2.8049 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -0.0644 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -1.3461 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 2.2927 1.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 2.2584 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 0.9173 -0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -0.0545 -0.5978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 2.0824 -0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5522 2.0286 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 0.7702 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 3.3441 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 2.4113 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 2.2925 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -0.2344 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.5708 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 -1.4367 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.6316 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 -1.6353 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 0.9031 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -0.1756 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -3.3576 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 -2.8758 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -1.4805 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -2.1863 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -3.6012 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 2.3648 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 3.4610 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 3.3298 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 4.2474 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 2.6391 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 2.9687 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 -0.1193 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.3265 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 -0.7812 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.8012 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -2.8573 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -4.0679 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -3.9078 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -2.7288 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4629 -3.8699 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7161 -2.1283 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -1.8937 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -4.0097 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -3.7190 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -4.1968 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 38 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 2998076 > 0.8 > 1 4 28 33 66 45 38 30 68 57 18 17 35 42 53 43 39 63 49 48 64 54 61 40 25 11 50 12 2 58 7 67 24 62 13 41 52 29 56 23 34 16 55 19 59 10 37 14 46 5 44 60 9 31 47 65 15 8 20 26 3 27 6 36 51 22 21 32 > 33 1 -0.57 10 -0.41 11 0.5 12 0.57 13 -0.14 15 0.69 16 0.36 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.57 23 0.35 24 0.28 25 0.28 26 -0.15 27 -0.04 28 0.18 29 0.37 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.36 45 0.15 5 -0.57 6 -0.02 7 -0.73 8 -0.42 9 -0.49 > 7.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 5 6 10 23 26 27 rings 5 7 8 11 12 15 rings 6 13 17 18 19 20 21 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 002DBF3C00000001 > 83.5104 > 50.753 > 10074138 170 17058097588482933904 105312 117 13334747812472842208 10693767 8 17982433091788555839 12107183 9 18129679555819779937 12596602 18 15338825491524609414 12633257 1 15984821600877407863 12760667 363 18413111662410101419 13103583 49 17489040330544379065 13402501 40 18409447024594032079 13544653 18 18342180011244766656 13631057 29 18410858767996719842 13911852 28 18269831085849792431 14211702 104 18198906921071092774 14251740 79 18334296422647612402 14251764 30 18340766035001799743 14347332 77 18409727348445524282 14461889 52 18341601617738657090 14844126 61 17702935929461417261 14848178 5 18411129234698041740 14866123 147 18340210696473797009 14931854 50 18041270024157741071 14950920 106 16128367203528986882 15163728 17 12252180719363349888 15250474 111 18043804287259905866 15510800 12 18261953076009168522 15927050 60 18121494653744241061 17627616 140 17609493826739042690 17909252 39 18340491157680269306 18393751 57 9943527453472274621 19315092 285 17344346915548980195 20775438 99 17406800335637966343 20775530 9 18262796392832424043 22393880 68 18040703758473288292 23466295 7 18115325430633005715 23559900 14 18339346544184647333 23569943 247 18412262874622437531 329604 57 18410577292930572438 4280585 95 18041267834077412604 44062 13 18337108947732403276 46194498 28 17098330093770102709 474144 1 17242431859873283570 484985 159 18271810064871509153 5104073 3 17917709076745111104 5365585 94 18333739034650530498 57527585 103 17899733152083499515 6431902 208 18411700976576612254 7970288 3 18267583683634673495 9981440 41 16412944821374800661 > 521.09 13.62 4.68 1.41 17.68 1.39 -0.37 15.96 3.55 -1.99 -1.01 -1.02 -0.59 0.67 > 1118.7 > 291.4 > 2 5 10 $$$$